2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid

C67H56N8O5S2 — CID 143177638

IUPAC2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3cc(-c4ccc5nc(NCc6ccccc6Sc6ccccc6C(=O)O)nc(Nc6ccccc6C(C)C)c5c4)ccc3C(=O)O)nc3ccccc23)cc1
InChIInChI=1S/C67H56N8O5S2/c1-42(2)50-21-9-12-24-55(50)70-62-54-37-44(30-36-57(54)72-66(73-62)68-39-46-19-7-14-26-58(46)81-60-28-16-11-23-52(60)64(76)77)45-29-35-53(65(78)79)61(38-45)82-59-27-15-8-20-47(59)40-69-67-71-56-25-13-10-22-51(56)63(74-67)75(41-43-17-5-4-6-18-43)48-31-33-49(80-3)34-32-48/h4-38,42H,39-41H2,1-3H3,(H,76,77)(H,78,79)(H,69,71,74)(H2,68,70,72,73)
InChIKeyUAFAVCVUMJZENN-UHFFFAOYSA-N
MW1117.37 g/mol
LogP16.38
Rot. Bonds21

About 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid

2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid (PubChem CID 143177638) has the molecular formula C67H56N8O5S2 and a molecular weight of 1117.37 g/mol. Its IUPAC name is 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid
PubChem CID143177638
Molecular FormulaC67H56N8O5S2
Molecular Weight1117.37 g/mol
Exact Mass1116.38
IUPAC Name2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3cc(-c4ccc5nc(NCc6ccccc6Sc6ccccc6C(=O)O)nc(Nc6ccccc6C(C)C)c5c4)ccc3C(=O)O)nc3ccccc23)cc1
InChIInChI=1S/C67H56N8O5S2/c1-42(2)50-21-9-12-24-55(50)70-62-54-37-44(30-36-57(54)72-66(73-62)68-39-46-19-7-14-26-58(46)81-60-28-16-11-23-52(60)64(76)77)45-29-35-53(65(78)79)61(38-45)82-59-27-15-8-20-47(59)40-69-67-71-56-25-13-10-22-51(56)63(74-67)75(41-43-17-5-4-6-18-43)48-31-33-49(80-3)34-32-48/h4-38,42H,39-41H2,1-3H3,(H,76,77)(H,78,79)(H,69,71,74)(H2,68,70,72,73)
InChIKeyUAFAVCVUMJZENN-UHFFFAOYSA-N
XLogP16.38
TPSA174.72 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.37
LogP ≤ 516.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid?
The IUPAC name of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid (CID 143177638) is 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid.
What is the SMILES notation for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid?
The canonical SMILES for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid is COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3cc(-c4ccc5nc(NCc6ccccc6Sc6ccccc6C(=O)O)nc(Nc6ccccc6C(C)C)c5c4)ccc3C(=O)O)nc3ccccc23)cc1.
What is the InChIKey of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid?
The InChIKey is UAFAVCVUMJZENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H56N8O5S2/c1-42(2)50-21-9-12-24-55(50)70-62-54-37-44(30-36-57(54)72-66(73-62)68-39-46-19-7-14-26-58(46)81-60-28-16-11-23-52(60)64(76)77)45-29-35-53(65(78)79)61(38-45)82-59-27-15-8-20-47(59)40-69-67-71-56-25-13-10-22-51(56)63(74-67)75(41-43-17-5-4-6-18-43)48-31-33-49(80-3)34-32-48/h4-38,42H,39-41H2,1-3H3,(H,76,77)(H,78,79)(H,69,71,74)(H2,68,70,72,73).
What are the key properties of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid?
2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid has a molecular weight of 1117.37 g/mol, XLogP of 16.38, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid is sourced from PubChem (CID 143177638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).